3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 50 0 1 0 0 0 0 0999 V2000
1.8485 -2.8276 0.3023 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9019 0.3015 1.4247 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5987 4.5113 -0.4528 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7228 -4.6787 -0.8851 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2627 1.8678 -0.1772 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6979 3.1889 -0.2925 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8300 2.3330 0.3005 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9950 -0.6011 -0.3006 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2436 -0.4899 0.5915 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7759 0.6864 -0.2225 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8560 0.9021 0.4003 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0357 -1.6497 0.0671 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1956 0.3754 -0.1471 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1152 1.9462 -0.0394 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1690 -1.6035 0.1989 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3495 -0.9960 0.0523 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2863 1.1320 0.7575 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2785 1.2312 -0.1836 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5953 -1.5701 0.2117 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5332 -2.5602 1.1398 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6536 -1.6690 -1.1027 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0782 3.4245 -0.1799 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1707 4.2999 -0.6945 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5474 0.6658 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7043 -0.7206 0.1646 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2830 2.4693 0.3215 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3930 -3.5960 0.7742 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5135 -2.7048 -1.4681 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8832 -3.6682 -0.5298 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7636 -0.7430 -1.3649 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0440 -0.5868 1.6474 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1610 2.2999 -0.3212 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7192 -2.6356 0.3670 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1589 -2.5165 2.1587 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3987 -0.9221 -1.8491 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3965 5.2200 -0.8580 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6788 4.0406 -1.6289 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9051 4.4887 0.0953 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4271 1.3038 -0.0573 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7029 -1.1330 0.2840 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6232 3.0124 -0.5654 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5570 3.0442 1.2115 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7748 1.4933 0.3571 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6775 -4.3435 1.5097 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8923 -2.7474 -2.4858 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9632 -4.5737 -1.8218 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 17 2 0 0 0 0
3 22 2 0 0 0 0
4 29 1 0 0 0 0
4 46 1 0 0 0 0
5 10 2 0 0 0 0
5 14 1 0 0 0 0
6 14 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 17 1 0 0 0 0
7 22 1 0 0 0 0
7 26 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 30 1 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
9 31 1 0 0 0 0
10 13 1 0 0 0 0
11 14 2 0 0 0 0
11 17 1 0 0 0 0
12 16 1 0 0 0 0
13 16 1 0 0 0 0
13 18 2 0 0 0 0
15 20 2 0 0 0 0
15 21 1 0 0 0 0
16 19 2 0 0 0 0
18 24 1 0 0 0 0
18 32 1 0 0 0 0
19 25 1 0 0 0 0
19 33 1 0 0 0 0
20 27 1 0 0 0 0
20 34 1 0 0 0 0
21 28 2 0 0 0 0
21 35 1 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
24 25 2 0 0 0 0
24 39 1 0 0 0 0
25 40 1 0 0 0 0
26 41 1 0 0 0 0
26 42 1 0 0 0 0
26 43 1 0 0 0 0
27 29 2 0 0 0 0
27 44 1 0 0 0 0
28 29 1 0 0 0 0
28 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2R)-2-(4-hydroxyphenyl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione
4.2 InChl
InChI=1S/C22H17N3O4/c1-24-20-17(21(28)25(2)22(24)29)15(11-7-9-12(26)10-8-11)16-18(23-20)13-5-3-4-6-14(13)19(16)27/h3-10,15-16,26H,1-2H3/t15-,16-/m0/s1
4.3 InChlKey
HZPJFKRGKDZXAC-HOTGVXAUSA-N
4.4 Canonical SMILES
CN1C2=C([C@H]([C@H]3C(=N2)C4=CC=CC=C4C3=O)C5=CC=C(C=C5)O)C(=O)N(C1=O)C
4.5 lsomeric SMILES
-
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
